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PUBCHEM-ZINC01532851

 MMsINC code: MMs02813760
Type: Ionized
Formula: C5H9O8P-2
SMILES:   P(OCC(O)C(O)C(=O)CO)(=O)([O-])[O-]
InChI:   InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.093 g/mol  logS: 0.95765  SlogP: -4.9553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101595  Sterimol/B1: 2.71954  Sterimol/B2: 3.12703  Sterimol/B3: 3.52824
  Sterimol/B4: 4.57009  Sterimol/L: 12.0788 
 
 Surface and Volume Properties
  Accessible surface: 367.496  Positive charged surface: 173.94  Negative charged surface: 193.556  Volume: 161.75
  Hydrophobic surface: 110.244  Hydrophilic surface: 257.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02813759
PUBCHEM-ZINC01532851